4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one

C16H15N3O3 — CID 46211695

IUPAC4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(Cn2cc(C3(O)C=CC(=O)C=C3)nn2)cc1
InChIInChI=1S/C16H15N3O3/c1-22-14-4-2-12(3-5-14)10-19-11-15(17-18-19)16(21)8-6-13(20)7-9-16/h2-9,11,21H,10H2,1H3
InChIKeyJXAAJXICNOZVQN-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.22
Rot. Bonds4

About 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one (PubChem CID 46211695) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
PubChem CID46211695
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(Cn2cc(C3(O)C=CC(=O)C=C3)nn2)cc1
InChIInChI=1S/C16H15N3O3/c1-22-14-4-2-12(3-5-14)10-19-11-15(17-18-19)16(21)8-6-13(20)7-9-16/h2-9,11,21H,10H2,1H3
InChIKeyJXAAJXICNOZVQN-UHFFFAOYSA-N
XLogP1.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
4-Hydroxy-4-[1-(4-methoxyphenyl)triazol-4-yl]cyclohexa-2,5-dien-1-one
CID 46211544
[3-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]boronic acid
CID 145960713
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]boronic acid
CID 145962350
4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162645236
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162650773
3-[(E)-3-[4-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162656387
3-[(E)-3-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162660946
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162661284
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162665802
3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162675323
4-[1-[(2-Methoxyphenyl)methyl]triazol-4-yl]phenol
CID 52950033

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one (CID 46211695) is 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one is COc1ccc(Cn2cc(C3(O)C=CC(=O)C=C3)nn2)cc1.
What is the InChIKey of 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is JXAAJXICNOZVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-22-14-4-2-12(3-5-14)10-19-11-15(17-18-19)16(21)8-6-13(20)7-9-16/h2-9,11,21H,10H2,1H3.
What are the key properties of 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 297.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 46211695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).